S119-8 - Moligand™,≥99% , CAS No.443639-96-1

CAS: 443639-96-1 Cat. No.: S648606 Formula: C₂₃H₂₄N₂O Molecular Weight: 344.45 PubChem CID: 1787280

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

S119-8 is an analog of S119. S119-8 has acquired enhanced broad-spectrum activity with improved calculated physical properties, while maintaining significant potency (IC 50 =1.43 μM) at non-toxic (CC 50 =66.10 μM) concentrations, albeit somewhat higher (7-fold) than that of the parent S119 against influenza A/WSN/33 H1N1 (WSN) virus. S119-8 also shows activity against multiple influenza B viruses and an oseltamivir-resistant influenza A virus, but does not inhibit a non-influenza virus, vesicular stomatitis nirus (VSV). S119-8 has increased breadth of inhibition against influenza A and B viruses accompanied by only a small loss in potency. S119-8 inhibits influenza viruses A/Puerto Rico/8/1934 (H1N1) (PR8) with an IC 50 of 6.05 μM. S119-8 inhibits influenza A/Vietnam/1203/2004 (H5N1) with an IC 50 of 8.42 μM. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Specifications

Specifications & Purity

Moligand™,≥99%

Biochemical and Physiological Mechanisms

S119-8 is a broad spectrum inhibitor of influenza A and B viruses, showing activity against multiple influenza B viruses and an oseltamivir-resistant influenza A virus, but does not inhibit a non-influenza virus, vesicular stomatitis nirus (VSV).

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

Canonical Smiles

CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3

IUPAC Name

N-(4-anilinophenyl)-4-tert-butylbenzamide

InChIKey

NEPKMQDGCTXOPG-UHFFFAOYSA-N

INCHI

1S/C23H24N2O/c1-23(2,3)18-11-9-17(10-12-18)22(26)25-21-15-13-20(14-16-21)24-19-7-5-4-6-8-19/h4-16,24H,1-3H3,(H,25,26)

Isomeric SMILES

CC(C)(C)C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)NC3=CC=CC=C3

PubChem CID

1787280

Molecular Weight

344.45

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Phenylpropanes Benzamides Benzoyl derivatives Aniline and substituted anilines Secondary carboxylic acid amides Amino acids and derivatives Secondary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Benzamide - Benzoic acid or derivatives - Phenylpropane - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Secondary amine - Carboxylic acid derivative - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Amine - Organic oxygen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: DMSO : ≥ 150 mg/mL (435.48 mM)
• Molecular Weight: 344.400 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 344.189 Da
• Monoisotopic Mass: 344.189 Da
• Topological Polar Surface Area: 41.100 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 434.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1